GENERAL INFO

Title: 000148965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1097.61704684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 0.0036 2.1100 2.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2018 -139.0022 -126.0997 -10.1936 0.0131 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -1097.61703638 Eh
Zero-point correction 0.197489 Eh
Thermal correction to Energy 0.216215 Eh
Thermal correction to Enthalpy 0.217159 Eh
Thermal correction to Gibbs Free Energy 0.148097 Eh
Sum of electronic and zero-point Energies -1097.419548 Eh
Sum of electronic and thermal Energies -1097.400821 Eh
Sum of electronic and thermal Enthalpies -1097.399877 Eh
Sum of electronic and thermal Free Energies -1097.468939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -0.0036 -2.1099 2.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5831 -138.6216 -126.3380 9.2415 -0.0135 0.0145

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